(4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C17H16ClF3N4O — CID 56967721

IUPAC(4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)cc(Cl)n3)cc2)CO1
InChIInChI=1S/C17H16ClF3N4O/c18-14-7-11(17(19,20)21)8-15(25-14)23-12-4-1-10(2-5-12)3-6-13-9-26-16(22)24-13/h1-2,4-5,7-8,13H,3,6,9H2,(H2,22,24)(H,23,25)/t13-/m0/s1
InChIKeyORIHPMGUDXLUGK-ZDUSSCGKSA-N
MW384.79 g/mol
LogP4.14
Rot. Bonds5

About (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 56967721) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID56967721
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name(4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)cc(Cl)n3)cc2)CO1
InChIInChI=1S/C17H16ClF3N4O/c18-14-7-11(17(19,20)21)8-15(25-14)23-12-4-1-10(2-5-12)3-6-13-9-26-16(22)24-13/h1-2,4-5,7-8,13H,3,6,9H2,(H2,22,24)(H,23,25)/t13-/m0/s1
InChIKeyORIHPMGUDXLUGK-ZDUSSCGKSA-N
XLogP4.14
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 56967721) is (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)cc(Cl)n3)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is ORIHPMGUDXLUGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c18-14-7-11(17(19,20)21)8-15(25-14)23-12-4-1-10(2-5-12)3-6-13-9-26-16(22)24-13/h1-2,4-5,7-8,13H,3,6,9H2,(H2,22,24)(H,23,25)/t13-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 384.79 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 56967721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).